[Wien] Fw: Is parity analysis using group theory right?

2016-06-27 Thread ark6...@gmail.com
Sent from my Huawei Mobile Original Message Subject: Is parity analysis using group theory right?From: ark6...@gmail.comTo: wien@zeus.theochem.tuwien.ac.atCC: Is this criterion realy shows the parity of underlying wave function? I think it shows just symmetry group of hamiltonian.

[Wien] Is parity analysis using group theory right?

2016-06-27 Thread ark6...@gmail.com
Sent from my Huawei MobileIs this criterion realy shows the parity of underlying wave function? I think it shows just symmetry group of hamiltonian. How they are related to eigen functions?Or alternatively I should compute expectation value of parity which seems to be imposible. If anyone can

Re: [Wien] help

2016-06-27 Thread Gavin Abo
Previous advice for troubleshooting the SELECT error with E-top of -200 can be found at: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg14046.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12625.html On 6/27/2016 3:08 PM, ADIL ES-SMAIRI wrote: Dear

[Wien] help

2016-06-27 Thread ADIL ES-SMAIRI
Dear Blaha sir,I want to optimize the structure but the calculation stops and displays the following message. how I can solve this problems: ** Error in Parallel LAPW1 ** LAPW1 STOPPED at ن يون 27 13:07:33 WET 2016 ** check ERROR FILES! 'SELECT' - no energy limits found for atom 1 L=

Re: [Wien] Volume of BP unit cell.

2016-06-27 Thread Víctor Luaña Cabal
On Mon, Jun 27, 2016 at 11:17:47AM +0200, Luciano Ortenzi wrote: > > > is a*b*c=1002,09359 Bohr^3. > > Here is the struct file. > Best! > > Title > CXY LATTICE,NONEQUIV.ATOMS: 1 64_Cmca > MODE OF CALC=RELA unit=ang > 6.264445 19.558673 8.178738 90.00 90.00 90.00

[Wien] how to calculate parity of bands

2016-06-27 Thread محمد ارشد فرحان
Dear Wien2k developers/users, hi, i'm trying to calculate the parity of bands at different K-points (with inclusion of SOC) can any one guide me how i can do it Regards, Arshad -- *M. Arshad Farhan* EMMG, Physics Division PINSTECH, Islamabad ___ Wien

[Wien] Volume of BP unit cell.

2016-06-27 Thread Luciano Ortenzi
Dear all, Before calculating the bandstructure of black phosphorus at ambient pressure (space group 64_Cmca) I run a scf cicle and check for the unit cell volume (grep :VOL *.scf). It turns out that the volume of the unit cell is half of the value I expected. Namely :VOL : UNIT CELL VOLUME

Re: [Wien] Volume of BP unit cell.

2016-06-27 Thread tran
The lattice constants are those of the conventional unit cell. :VOL is the volume of the primitive unit cell. On Monday 2016-06-27 11:17, Luciano Ortenzi wrote: Date: Mon, 27 Jun 2016 11:17:47 From: Luciano Ortenzi Reply-To: A Mailing list for WIEN2k